I am grateful to the following people who have contributed in a significant way to the software of COSMIC over the 17 years since its inception:

David Noon (Wellcome Foundation) 1978-1983
Andrew Davies (SK&F) 1984-1988
Martin Saunders (SK&F/SB) 1986-1990
Keith Trollope (Cambridge University) 1993-1996
David Morley (Nottingham University) 1987-1990
Ray Abraham for CHARGE3 (Liverpool University) 1989
Phil Williams for CHIRAL (Nottingham University) 1987
Jonathan Goodman for EADFRITH (Cambridge University) 1993
Tim Clark for VAMP (Erlangen University) 1992

Last Modified 15 July 1996

©J.G. Vinter 1996. All rights reserved. Fax & Phone: 44-(0)1462-790589 University of Cambridge Phone: 44-(0)1223-336542

J G Vinter

Installation, Notes and Late Information.

The software has been compiled under IRIX 5.2 on the 4000 family of processors. It takes up about 20MBytes of disk space. It runs on IRIX 5.3 and 6.1 (R8000) without problems so far.

Single user set-up

· Make the following directories:
~/xed, ~/data, ~/pic, ~/noise, ~/amino and ~/fff. (e.g. /usr/people/jim/xed, /usr/people/jim/data, etc.).
· Enter the following lines into your ~/.login file (replace jim with your userid).
setenv COSMIC /usr/people/jim/xed
setenv COSMIC_FILES /usr/people/jim/data
setenv COSMIC_NOISE /usr/people/jim/noise
setenv COSMIC_PICS /usr/people/jim/pics
setenv COSMIC_FFF /usr/people/jim/fff
alias xed '$COSMIC/xed'
alias xedsort '$COSMIC/xedsort'
In ~/xed directory, copy the software from the tape (tar -xv).
If you have the source code, run 'makexed' in the ~/xed directory.

For pretty icons, copy xed.icon and xedsort.icon to /usr/lib/images. You must be 'su' to do this

The source code is written in FORTRAN with several C and C++ additions. Some SG-specific utilities are also included as well as some .exe files from other sources. The main software subroutines are held in a number of readable 'libraries'. Xedlibgen.f holds general molecule manipulations routines. xedlibmin.f holds all the minimiser software, xedlibcom holds large routines for least squares, charges, chirality etc.. Xedlibgrf.f holds graphical calls and specific GL libraries, as does xedlibgtf.f. The xedlibgtf.f library contains SGI GL-specific calls and multi-molecule manipulations. Xedlibutl.f holds utility software and i/o routines and xedlibunx.f is a small library with UNIX-specific calls.

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